3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 39 0 0 0 0 0 0 0999 V2000
6.0531 -0.8059 -2.3451 Br 0 0 0 0 0 0 0 0 0 0 0 0
-5.2626 0.7445 -0.4640 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7876 -0.3429 0.7327 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6090 3.5644 0.0441 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3235 1.9374 0.5130 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2688 -0.4249 -0.0105 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0199 1.2496 0.2606 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3208 2.5931 0.0334 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3674 0.9897 0.4953 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9607 0.2425 0.2471 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2913 0.5701 0.0061 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6599 2.8925 -0.2052 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6411 1.8966 -0.2203 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9912 -1.0168 0.4728 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7864 -0.6446 -0.6153 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4036 -2.0651 1.3010 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8803 3.1840 0.2836 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9826 -1.3140 -0.8726 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5999 -2.7347 1.0436 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3894 -2.3592 -0.0433 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6393 -0.2821 -0.2352 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3852 -1.5223 -0.1848 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0052 -2.5501 -0.1437 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7591 -3.8016 -0.0936 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7047 -0.8011 0.4134 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9585 3.9237 -0.3851 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1857 -0.8354 1.3870 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6498 2.2344 -0.4148 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4706 0.1599 -1.2758 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7992 -2.3683 2.1524 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9299 -1.3691 0.1640 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6246 3.9709 0.2905 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9167 -3.5482 1.6897 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3187 -2.8912 -0.2298 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6491 -3.6952 0.5340 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1468 -4.6086 0.3201 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0837 -4.1009 -1.0947 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
2 21 2 0 0 0 0
3 9 1 0 0 0 0
3 14 1 0 0 0 0
3 27 1 0 0 0 0
4 8 1 0 0 0 0
4 17 2 0 0 0 0
5 9 2 0 0 0 0
5 17 1 0 0 0 0
6 11 1 0 0 0 0
6 21 1 0 0 0 0
6 31 1 0 0 0 0
7 8 2 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
8 12 1 0 0 0 0
10 11 2 0 0 0 0
10 25 1 0 0 0 0
11 13 1 0 0 0 0
12 13 2 0 0 0 0
12 26 1 0 0 0 0
13 28 1 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
15 18 1 0 0 0 0
15 29 1 0 0 0 0
16 19 2 0 0 0 0
16 30 1 0 0 0 0
17 32 1 0 0 0 0
18 20 2 0 0 0 0
19 20 1 0 0 0 0
19 33 1 0 0 0 0
20 34 1 0 0 0 0
21 22 1 0 0 0 0
22 23 3 0 0 0 0
23 24 1 0 0 0 0
24 35 1 0 0 0 0
24 36 1 0 0 0 0
24 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[4-(3-bromoanilino)quinazolin-6-yl]but-2-ynamide
4.2 InChl
InChI=1S/C18H13BrN4O/c1-2-4-17(24)22-14-7-8-16-15(10-14)18(21-11-20-16)23-13-6-3-5-12(19)9-13/h3,5-11H,1H3,(H,22,24)(H,20,21,23)
4.3 InChlKey
BTYYWOYVBXILOJ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC#CC(=O)NC1=CC2=C(C=C1)N=CN=C2NC3=CC(=CC=C3)Br
4.5 lsomeric SMILES
-
4.6 SDF文件
5. 波谱数据
5.1 13C核磁共振谱(13C NMR)
5.2 1H核磁共振谱(1H NMR)
5.3 质谱(MS)
5.4 红外光谱(IR)
5.5 紫外/可见光谱(UV/Vis)
6. 相关药材
7. 相关靶点
8. 相关疾病
